Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-May-2022 | /Catalytic_cycle/ZnMg HOAc | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -228.93113421; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg Int4_ZnMg | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4229.01417873; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg cis-CHC | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -498.11801204; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg CO2 | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -188.45808624; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg poly_cyclohexene_carbonate | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -1036.71621740; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnMg CHO | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -309.63247534; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnZn Int2_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -5619.88197269; Eh | ||||
31-May-2022 | /Catalytic_cycle/ZnZn Int1_ZnZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -5619.87092995; Eh | ||||
31-May-2022 | /Catalytic_cycle/MgZn Int3_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4229.04353658; Eh | ||||
31-May-2022 | /Catalytic_cycle/MgZn Int2_MgZn | Welington de Lima, Lucas | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -4040.58075649; Eh |
Results 11-20 of 25 (Search time: 0.001 seconds).
Discover
Method
- 25 DFT